(6R)-N-(2,4-dimethoxyphenyl)-2-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide

C22H24N4O6S — CID 136786350

IUPAC(6R)-N-(2,4-dimethoxyphenyl)-2-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1cc(/C=N\N=C2NC(=O)C[C@H](C(=O)Nc3ccc(OC)cc3OC)S2)ccc1O
InChIInChI=1S/C22H24N4O6S/c1-4-32-18-9-13(5-8-16(18)27)12-23-26-22-25-20(28)11-19(33-22)21(29)24-15-7-6-14(30-2)10-17(15)31-3/h5-10,12,19,27H,4,11H2,1-3H3,(H,24,29)(H,25,26,28)/b23-12-/t19-/m1/s1
InChIKeyIYCQWLGIVWZYQS-PAEMTNLTSA-N
MW472.52 g/mol
LogP2.76
Rot. Bonds8

About (6R)-N-(2,4-dimethoxyphenyl)-2-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide

(6R)-N-(2,4-dimethoxyphenyl)-2-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 136786350) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is (6R)-N-(2,4-dimethoxyphenyl)-2-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6R)-N-(2,4-dimethoxyphenyl)-2-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID136786350
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name(6R)-N-(2,4-dimethoxyphenyl)-2-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1cc(/C=N\N=C2NC(=O)C[C@H](C(=O)Nc3ccc(OC)cc3OC)S2)ccc1O
InChIInChI=1S/C22H24N4O6S/c1-4-32-18-9-13(5-8-16(18)27)12-23-26-22-25-20(28)11-19(33-22)21(29)24-15-7-6-14(30-2)10-17(15)31-3/h5-10,12,19,27H,4,11H2,1-3H3,(H,24,29)(H,25,26,28)/b23-12-/t19-/m1/s1
InChIKeyIYCQWLGIVWZYQS-PAEMTNLTSA-N
XLogP2.76
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-N-(2,4-dimethoxyphenyl)-2-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6R)-N-(2,4-dimethoxyphenyl)-2-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide (CID 136786350) is (6R)-N-(2,4-dimethoxyphenyl)-2-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6R)-N-(2,4-dimethoxyphenyl)-2-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6R)-N-(2,4-dimethoxyphenyl)-2-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide is CCOc1cc(/C=N\N=C2NC(=O)C[C@H](C(=O)Nc3ccc(OC)cc3OC)S2)ccc1O.
What is the InChIKey of (6R)-N-(2,4-dimethoxyphenyl)-2-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is IYCQWLGIVWZYQS-PAEMTNLTSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-4-32-18-9-13(5-8-16(18)27)12-23-26-22-25-20(28)11-19(33-22)21(29)24-15-7-6-14(30-2)10-17(15)31-3/h5-10,12,19,27H,4,11H2,1-3H3,(H,24,29)(H,25,26,28)/b23-12-/t19-/m1/s1.
What are the key properties of (6R)-N-(2,4-dimethoxyphenyl)-2-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
(6R)-N-(2,4-dimethoxyphenyl)-2-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(2,4-dimethoxyphenyl)-2-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 136786350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).